ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

C28H26F6N4O6 — CID 131709365

About ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (PubChem CID 131709365) has the molecular formula C28H26F6N4O6 and a molecular weight of 628.53 g/mol. Its IUPAC name is ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• PubChem CID: 131709365
• Molecular Formula: C28H26F6N4O6
• Molecular Weight: 628.53 g/mol
• Exact Mass: 628.18
• IUPAC Name: ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)n(CC(O)C(F)(F)F)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
• InChI: InChI=1S/C28H26F6N4O6/c1-3-44-24(41)17-12-36(14-7-9-20-21(11-14)37(25(42)35(20)2)13-22(39)28(32,33)34)26(43)38(23(17)40)19-10-8-15-16(19)5-4-6-18(15)27(29,30)31/h4-7,9,11,17,19,22,39H,3,8,10,12-13H2,1-2H3/t17?,19-,22?/m1/s1
• InChIKey: NCTPLHZMWRNGRE-IMYXXEESSA-N
• XLogP: 3.92
• TPSA: 114.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (CID 131709365) is ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(CC(O)C(F)(F)F)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O.

What is the InChIKey of ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The InChIKey is NCTPLHZMWRNGRE-IMYXXEESSA-N. The full InChI is InChI=1S/C28H26F6N4O6/c1-3-44-24(41)17-12-36(14-7-9-20-21(11-14)37(25(42)35(20)2)13-22(39)28(32,33)34)26(43)38(23(17)40)19-10-8-15-16(19)5-4-6-18(15)27(29,30)31/h4-7,9,11,17,19,22,39H,3,8,10,12-13H2,1-2H3/t17?,19-,22?/m1/s1.

What are the key properties of ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate has a molecular weight of 628.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).